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Α-Acetylpyridine Ketone'un Ve Argerol'lü Bileşiğinin

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Α-Acetylpyridine Ketone'un Ve Argerol'lü Bileşiğinin α-ACETYLPYRIDINE KETONE’UN VE ARGEROL'LÜ BİLEŞİĞİNİN TİTREŞİMLERİNİN DENEYSEL VE TEORİK OLARAK İNCELENMESİ ABDULLAH ATILGAN YÜKSEK LİSANS TEZİ FİZİK GAZİ ÜNİVERSİTESİ FEN BİLİMLERİ ENSTİTÜSÜ ŞUBAT 2013 ANKARA Abdullah ATILGAN tarafından hazırlanan “ α - ACETYLPYRIDINE KETONE’UN VE ARGEROL'LÜ BİLEŞİĞİNİN TİTREŞİMLERİNİN DENEYSEL VE TEORİK OLARAK İNCELENMESİ” adlı bu tezin Yüksek Lisans tezi olarak uygun olduğunu onaylarım. Prof. Dr. Şenay YURDAKUL ………………………………….. Tez Danışmanı, Fizik Anabilim Dalı Bu çalışma, jürimiz tarafından oy birliği ile Fizik Anabilim Dalında Yüksek Lisans tezi olarak kabul edilmiştir. Prof. Dr. Atike Semra BİLGİÇ ………………………………….. Kimya Anabilim Dalı, Ankara Üniversitesi Prof. Dr. Şenay YURDAKUL ………………………………….. Fizik Anabilim Dalı, Gazi Üniversitesi Doç. Dr. Semran SAĞLAM ………………………………….. Fizik Anabilim Dalı, Gazi Üniversitesi Tez SavunmaTarihi: 04/02/2013 Bu tez ile G.Ü. Fen Bilimleri Enstitüsü Yönetim Kurulu Yüksek Lisans derecesini onamıştır. Prof.Dr. Şeref SAĞIROĞLU ………………………………….. Fen Bilimleri Enstitüsü Müdürü TEZ BİLDİRİMİ Tez içindeki bütün bilgilerin etik davranış ve akademik kurallar çerçevesinde elde edilerek sunulduğunu, ayrıca tez yazım kurallarına uygun olarak hazırlanan bu çalışmada bana ait olmayan her türlü kaynağa eksiksiz atıf yapıldığını bildiririm. ABDULLAH ATILGAN iv α-ACETYLPYRİDİNE KETONE’ÜN VE ARGEROL'LÜ BİLEŞİĞİNİN TİTREŞİMLERİNİN DENEYSEL VE TEORİK OLARAK İNCELENMESİ (Yüksek Lisans Tezi) Abdullah ATILGAN GAZİ ÜNİVERSİTESİ FEN BİLİMLERİ ENSTİTÜSÜ Şubat 2013 ÖZET Bu çalışmada C7H7NO (α-acetylpyridin ketone) genel formülü ile verilen ligandın ve argerollü bileşiğinin IR spektrumu kaydedilip bu bileşiklerin titreşim frekans ve kipleri saptandı. Ligandın ve bileşiğin titreşim frekanslarına işaretleme yapıldı. Gaussian 09 bilgisayar programı yardımıyla teorik frekans değerleri, geometrik parametreler ve NBO yük dağılımı elde edildi ve bu değerler deneysel sonuçlar ile karşılaştırıldı. Bilim Kodu : 202.1.008 Anahtar Kelimeler : α-acetylpyridine ketone, argerol bileşiği, IR, Ra, NBO Sayfa Adedi : 65 Tez Yöneticisi : Prof. Dr. Şenay YURDAKUL v EXPERIMENTAL AND THEORETICAL STUDY ON VIBRATIONS OF FREE α - ACETYLPYRIDINE KETONE AND IT'S ARGEROL COMPLEX (M. Sc. Thesis) Abdullah ATILGAN GAZI UNIVERSITY INSTITUTE OF SCIENCE AND TECHNOLOGY February 2013 ABSTRACT In this study the IR spectrum of C7H7NO (α - acetylpyridin ketone) ligand and its complex with argerol was recorded, its vibrational frequencies and modes were determined. Vibrational assignments were made for ligand and its complex. Theoretical vibrational frequencies, geometric parameters and NBO charge distribution of the ligand were obtained by the aid of Gaussian 09 computer software and then those were compared with experimental data. Science Code : 202.1.008 Key Words : α-acetylpyridine ketone, argerol complex, IR, Ra, NBO Page Number : 65 Adviser : Prof. Dr. Şenay YURDAKUL vi TEŞEKKÜR Yüksek lisans sürecimin her aşamasında gerek bilimsel gerekse bilim dışı etik konusunda ve daha birçok konuda gelişime katıkıda bulunan Hocam Prof. Dr. Şenay YURDAKUL’a şükranlarımı sunarım. Teorik ve deneysel çalışmalarım boyunca yanımda olan Serdar BADOĞLU (M.Sc.)'na teşekkür ederim. Ayrıca maddi ve manevi yardımlarını ve desteklerini hiçbir zaman esirgemeyen canım aileme teşekkürü bir borç bilirim. vii İÇİNDEKİLER Sayfa ÖZET .......................................................................................................................... iv ABSTRACT ................................................................................................................. v TEŞEKKÜR ................................................................................................................ vi İÇİNDEKİLER .......................................................................................................... vii ÇİZELGELERİN LİSTESİ .......................................................................................... x ŞEKİLLERİN LİSTESİ .............................................................................................. xi SİMGELER VE KISALTMALAR ............................................................................ xii 1. GİRİŞ ..................................................................................................................... 1 2. KURAMSAL BİLGİ ............................................................................................. 3 2.1. Spektroskopi Nedir?...................................................................................... 3 2.2. Molekül Spektroskopisi ................................................................................ 3 2.3. Kırmızı-altı Spektroskopisi ........................................................................... 7 2.4. Klasik kuram ................................................................................................. 8 2.5. Kuantum kuramı ......................................................................................... 10 3. MOLEKÜL SİMETRİSİ VE TİTREŞİM TÜRLERİ ......................................... 11 3.1. Çok Atomlu Moleküllerin Titreşimleri ....................................................... 12 3.2. Molekül Titreşim Türleri ............................................................................ 13 4. MOLEKÜLLERİN TİTREŞİM FREKANS VE KİPLERİNİN ANALİZİ ............................................................................................................. 16 4.1. Grup Frekansları ......................................................................................... 16 viii Sayfa 5. MOLEKÜLER MODELLEME .......................................................................... 17 5.1. Enerji İfadeleri ve Yoğunluk Fonksiyoneli Teorisi .................................... 19 5.2. B3LYP Karma Yoğunluk Fonksiyoneli Teorisi ......................................... 21 5.3. Temel Setler ve 6-311G++(d,p) Temel Seti ............................................... 22 5.4. Geometrik Optimizasyon ............................................................................ 22 5.5. SQM Metodu .............................................................................................. 25 6. LİGANDLARIN TEMEL TİTREŞİMLERİ ....................................................... 27 6.1. α-acetylpyridine ketone Molekülü .............................................................. 27 7. MATERYAL METOT ........................................................................................ 29 8. DENEYSEL ÇALIŞMA ..................................................................................... 30 8.1. Kullanılan Teknik ve Cihazlar .................................................................... 30 8.2. (AgNO3)xLy [L = αpy] Komplekslerinin Elde Edilişi ................................. 30 8.3. (AgNO3)xLy [L = αpy] Komplekslerinin Kimyasal Analizi ....................... 30 8.4. Spektrometreler ........................................................................................... 31 8.5. Çift ışınlı IR spektrometresi ........................................................................ 32 8.6. FTIR Spektrometresi ................................................................................... 33 9. SONUÇLAR VE TARTIŞMA ............................................................................ 35 9.1. Serbest αpy Ligandının DFT Yöntemi ile Hesaplanan Parametreleri ............................................................................................... 35 9.2. Serbest Ligandın Titreşim Frekanslarının İncelenmesi .............................. 37 ix Sayfa 9.3. 2ama molekülünün DFT Yöntemi ile Hesaplanan Parametreleri ............... 45 10. SONUÇLAR ........................................................................................................ 59 KAYNAKLAR .......................................................................................................... 60 ÖZGEÇMİŞ ............................................................................................................... 65 x ÇİZELGELERİN LİSTESİ Çizelge Sayfa Çizelge 2.1. Spektroskopik ölçmeler ve bunun için kullanılan fiziksel özellikler ....... 5 Çizelge 2.2. Elektromanyetik spektrum bölgeleri ........................................................ 6 Çizelge 2.3. Kırmızı-altı spektrum bölgeleri................................................................ 8 Çizelge 4.1. Bazı grup frekansları .............................................................................. 16 Çizelge 5.1. Enerji türevleri ve hesaplanabilen fiziksel büyüklükler......................... 18 Çizelge 6.1. Cs Nokta grubunun karakter çizelgesi .................................................... 28 Çizelge 8.1. (AgNO3)x(αpy)y kompleksinin elementel analiz sonuçları .................... 31 Çizelge 9.1. Serbest ligandın geometrisi .................................................................... 36 Çizelge 9.2. Serbest ligandın NBO yük dağılımı ....................................................... 37 Çizelge 9.3. Serbest αpy ligandında gözlenen titreşim modları ................................. 39 Çizelge 9.4. 2ama molekülünün geometrik parametreleri ......................................... 46 Çizelge 9.5. 2ama bileşiğinin NBO yük dağılımları .................................................. 47 Çizelge 9.6. 2ama bileşiğinde gözlenen titreşim modları .......................................... 48 xi ŞEKİLLERİN LİSTESİ Şekil Sayfa Şekil 2.1. İki atomlu bir molekül için titreşim, dönü ve elektronik geçişler ................ 7 Şekil 2.2. Elektromanyetik
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